1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea

C27H29N5O3S — CID 58228944

About 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea

1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea (PubChem CID 58228944) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea
• PubChem CID: 58228944
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1OC
• InChI: InChI=1S/C27H29N5O3S/c1-3-28-27(33)30-22-9-6-19(15-23(22)34-2)21-17-36-24-16-29-25(31-26(21)24)14-18-4-7-20(8-5-18)32-10-12-35-13-11-32/h4-9,15-17H,3,10-14H2,1-2H3,(H2,28,30,33)
• InChIKey: NNHJTQDMHKIHSQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea (CID 58228944) is 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1OC.

What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea?

The InChIKey is NNHJTQDMHKIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-28-27(33)30-22-9-6-19(15-23(22)34-2)21-17-36-24-16-29-25(31-26(21)24)14-18-4-7-20(8-5-18)32-10-12-35-13-11-32/h4-9,15-17H,3,10-14H2,1-2H3,(H2,28,30,33).

What are the key properties of 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea?

1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea has a molecular weight of 503.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea is sourced from PubChem (CID 58228944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).